4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene

C15H17ClF4O — CID 102747760

IUPAC4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
SMILESCCC1(CC)C(Cl)CC1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H17ClF4O/c1-3-14(4-2)12(16)8-13(14)21-9-5-6-11(17)10(7-9)15(18,19)20/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyMQNHZLJCFASPNV-UHFFFAOYSA-N
MW324.75 g/mol
LogP5.41
Rot. Bonds4

About 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene

4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 102747760) has the molecular formula C15H17ClF4O and a molecular weight of 324.75 g/mol. Its IUPAC name is 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID102747760
Molecular FormulaC15H17ClF4O
Molecular Weight324.75 g/mol
Exact Mass324.09
IUPAC Name4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
SMILESCCC1(CC)C(Cl)CC1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H17ClF4O/c1-3-14(4-2)12(16)8-13(14)21-9-5-6-11(17)10(7-9)15(18,19)20/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyMQNHZLJCFASPNV-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.75
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorobutoxy)-3-methylbenzene
CID 96478
3-Methoxybenzyl chloride
CID 69994
Benzene, 1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-
CID 74438
Beta-chloro-3-methyl-alpha,alpha,beta-trifluorophenetole
CID 296304
1-(Chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 29277112
1-Butoxy-3-(trifluoromethyl)benzene
CID 11275995
1,3-Propanediol, 2-(chloromethyl)-2-((m-tolyloxy)methyl)-
CID 203277
1-(Chloromethyl)-4-(propan-2-yloxy)benzene
CID 12249109
1-(Chloromethyl)-3-(trifluoromethoxy)benzene
CID 13292199
1-(Chloromethyl)-3-(difluoromethoxy)benzene
CID 23316990
2-(Chloromethyl)-1-fluoro-4-methoxybenzene
CID 26343849
1-(Chloromethyl)-3-methoxy-5-(trifluoromethyl)benzene
CID 72214202

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene (CID 102747760) is 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene is CCC1(CC)C(Cl)CC1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is MQNHZLJCFASPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF4O/c1-3-14(4-2)12(16)8-13(14)21-9-5-6-11(17)10(7-9)15(18,19)20/h5-7,12-13H,3-4,8H2,1-2H3.
What are the key properties of 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 324.75 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 102747760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).